[ CAS No. 36034-54-5 ] {[proInfo.proName]}

Name: 36034-54-5|4-Methoxyisoquinoline|95%
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SKU: A109313
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3d Animation Molecule Structure of 36034-54-5

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Quality Control of [ 36034-54-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 36034-54-5 ]

SDS Specification

Alternatived Products of [ 36034-54-5 ]

Product Details of [ 36034-54-5 ]

CAS No. :	36034-54-5	MDL No. :	MFCD01646265
Formula :	C₁₀H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZGFLHYYILUCCS-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	3785489
Synonyms :

Calculated chemistry of [ 36034-54-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.24
TPSA :	22.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.331 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.09 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0243 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Safety of [ 36034-54-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 36034-54-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 36034-54-5 ]
Downstream synthetic route of [ 36034-54-5 ]

[ 36034-54-5 ] Synthesis Path-Upstream 1~3

1
[ 67-56-1 ]
[ 1532-97-4 ]
[ 36034-54-5 ]

Reference： [1] Organic Letters, 2013, vol. 15, # 15, p. 3998 - 4001
[2] Organic Letters, 2017, vol. 19, # 11, p. 2853 - 2856

2
[ 1532-97-4 ]
[ 865-33-8 ]
[ 36034-54-5 ]

Reference： [1] Patent: WO2003/99274, 2003, A1, . Location in patent: Page 305

3
[ 76570-11-1 ]
[ 31053-32-4 ]
[ 36034-54-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2738 - 2742
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2738 - 2742

[ 36034-54-5 ] Synthesis Path-Downstream 1~20

1
[ 36034-54-5 ]
[ 53378-73-7 ]
1,5-bis-(4-methoxy-isoquinolinio)-3-(4-methoxy-isoquinoliniomethyl)-pentane; tris bromide [ No CAS ]

Reference： [1]Patent: US2667488,1951,
[2]Patent: DE842069,1951,
DRP/DRBP Org.Chem.,

2
[ 36034-54-5 ]
[ 532-27-4 ]
4-methoxy-2-phenacyl-isoquinolinium; chloride [ No CAS ]

Reference： [1]Patent: US2891955,1957,

3
[ 36034-54-5 ]
[ 70-11-1 ]
4-methoxy-2-phenacyl-isoquinolinium; bromide [ No CAS ]

Reference： [1]Patent: US2891955,1957,

4
[ 36034-54-5 ]
[ 76570-11-1 ]

Yield	Reaction Conditions	Operation in experiment
79.1%	With Perbenzoic acid; In dichloromethane;	6-Chloro-1, 3-Oxazino [5,6-c] isoquinoline was prepared by the procedure of Miyoko Toyama and Hirotaka Otomasu starting from1-chloro-4-hydroxy isoquinoline. The starting material: 1-chloro-4-hydroxy isoquinoline (Example 226c) was prepared by the synthetic sequence shown above. MCPBA oxidation of 4-methoxy isoquinoline (Example 222a) was carried as usual to give 79.1% of the corresponding N-oxide (Example 226a). The material was converted into the 1-chloro derivative immediately afterward in POCI3 to give the chloride (Example 226b) in essentially quantitative yield. The crudel-chloro-4-methoxy isoquinoline was de-methylated in BBr3 at room temperature to give the corresponding 1-chloro-4-hydroxy isoquinoline (Example 226c) after treating the crude BBr3 mixture with anhydrous methanol at room temperature, followed by evaporation to get rid of excess of borate residues. The reaction of Miyoko Toyama and Hirotaka Otomasu gave 266mg of 6-chloro-1, 3- oxazino [5,6-c] isoquinoline (Example 226d, 62.3%) overall yield from 300mg of 4- methoxy isoquinoline in 4 steps. LC/MS Rt-min([M-HCHO] H+) [method D]: 2.45(192).'H NMR (400 MHz, CHLOROFORM-D)8 ppm 5.02 (s, 2 H) 5.41 (s, 2 H) 7.68 (m, 1 H) 7.77 (ddd, J=8. 25,6. 91,1. 22 Hz, 1 H) 8.10 (d, J=8. 31 Hz, 1 H) 8.26 (d, J=8. 56 Hz,1 H). The chloride was found to be unreactive under the alkylation protocol of Example 184. The corresponding 6-fluoro-1, 3-oxazino [5,6-c] isoquinoline (Example 226) was prepared by the method of [Uchibori, Y.; Umeno, M.; Yoshiokai, H.; Heterocycles, 1992,34 (8),1507-1510] cited earlier. The reaction was not allowed to go to completion, and the crude reaction mixture was recovered as a mixture of ratio of 1: 2.4 (Cl : F). Without further purification, the chloride/fluoride mixture was alkylated with the tripeptide using the procedure of Example 184 to give 66mg (50.0%) of BOCNH-P3(L-t-BuGly)-P2 [ (4R)- ( 1, 3-oxazino [5,6-c] isoquinoline-6-oxo)-S-proline]-P1 (lR, 2S VinylAcca)-CONHSO2Cyclopropane after preparative HPLC purification. LC/MS Rt-min(MNa+) [method D]: 3.03(764).'H NMR (400 MHz, CD30D)8 ppm 1.01 (s, 9 H) 1.06 (dd, J=8. 07,1. 96 Hz, 2 H) 1.22 (s, 10 H) 1.34 (d, J=6. 11 Hz,1 H) 1.42 (m, 1 H) 1.86 (dd, J=8. 07,5. 38 Hz,1 H) 2.23 (m, 2 H) 2.59 (dd,J=13. 82,6. 97 Hz,1 H) 2.93 (m,1 H) 4.03 (dd,J=11. 86,3. 06 Hz,1 H) 4.23 (s, 1 H) 4.41 (d,J=11. 98 Hz,1 H) 4.50 (dd, J=9. 66,6. 97 Hz,1 H) 4.87 (m, 2 H) 5.11 (d, J=10. 52 Hz, 1 H) 5.28 (d,J=17. 12 Hz,1 H) 5.34 (s, 2 H) 5.74 (m, 2 H) 7.51 (t, J=7. 46 Hz,1 H) 7.70 (t, J=7. 58 Hz,1 H) 7.95 (d, J=8. 31 Hz, 1 H) 8.12 (d, J=8. 31 Hz,1 H).

Reference： [1]Patent: WO2003/99274,2003,A1 .Location in patent: Page 310-312
[2]Organic Letters,2013,vol. 15,p. 792 - 795
[3]Journal of the Chemical Society. Perkin transactions I,1980,p. 2738 - 2742

5
[ 76570-11-1 ]
[ 31053-32-4 ]
[ 36034-54-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 2738 - 2742
[2]Journal of the Chemical Society. Perkin transactions I,1980,p. 2738 - 2742

8
[ 36034-54-5 ]
[ 31053-32-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 2738 - 2742

9
[ 36034-54-5 ]
[ 111085-53-1 ]

Reference： [1]Patent: US2891955,1957,

10
[ 36034-54-5 ]
[ 109648-40-0 ]

Reference： [1]Patent: US2891955,1957,

11
[ 1532-97-4 ]
[ 865-33-8 ]
[ 36034-54-5 ]

Yield	Reaction Conditions	Operation in experiment
35.3%		A solutionof 4-bromo isoquinoline (15g, 73 mmol, commercial material) in 200 mL dimethyl-3,4, 5,6-tetrahydro-2(1H)-pyrimidinone(DMPU, Aldrich) was added solid potassium methoxide (5.6gm, 80 mmol). The reaction vessel was immersed in an oil bath at105 C for 20 min. The color of mixture changed rapidly from its initial very pale to dark greenish brown immediately after warming. The reaction vessel was removed from the oil bath and was diluted with water, the organic residues were partitioned into ether by multiple extraction with portions of ether. TLC analysis showed two new, spots (1: 1 v/v mixture of hexanes and ethyl acetate as eluent) of roughly equal size. These were separated on silica-gel (Merck, type-H) column eluted with straight hexanes, followed by gradual addition of ether into the mobil phase. The desired product, 4-methoxy isoquinoline (4. 1gm, 35.3%) was isolated after evaporation of solvents. The other product was also isolated as the reduction by-product isoquinoline. The identity of the by-product was confirmed by NMR comparison with authentic material. Example 222a: LC/MS Rt-min(MH+) [method C]: 1.16(160).'H NMR (400 MHz, CHLOROFORM-D)8 4.07 (s, 3 H) 7.61(m, 1 H) 7.69 (m, 1 H) 7.93 (d, J=8. 07 Hz,1 H) 8.08 (s,1 H) 8.19 (d, J=8. 56 Hz,1 H) 8.89 (s, 1 H). [Note: this compound was previously prepared in Zoltewicz, John A.; Oestreich, Terence M.; Sale, Alan A, Journal of the American Chemical Society (1975), 97 (20), 5889-96 in a"Monel Bomb", and later by a"focused microwave"initiated procedure inChemg, Yie-Jia, Tetrahedron (2002), 58 (6), 1125- 1129. The present procedure required neither special high pressure apparatus nor preparative scale microwave equipment].

Reference： [1]Patent: WO2003/99274,2003,A1 .Location in patent: Page 305

12
[ 36034-54-5 ]
[ 86814-57-5 ]

Yield	Reaction Conditions	Operation in experiment
54%	With N-Bromosuccinimide; In 1,2-dichloro-ethane; at 70℃;	The material (Example 222a) was subjected to NBS bromination, thus 4- methoxy isoquinoline (Example 222a, 2. 1gm, 13.2 mmol) in 1,2-dichloroethane (DCE, 150mL) was treated with N-bromosuccinimide (NBS,1.5gm, 8.4 mmol, 0.6X) at70 C for an hr followed by addition of second portion of1.5gm NBS. The dark brownish mixture was stirred for another hr before the addition of third portion ofl.Ogm NBS. The bromination was monitored by LC-MS until there was no starting material left. The crude mixture was evaporated to dryness and the desired product was filtered over a short bed of silica-gel (Type-H, Merck, 3cm diameter by1. 5cm height) eluted with straight hexanes first followed by gradually increasing the amount of ether. The desired product, (Example 222b), was isolated as an oily material(1. 7gm, 54%).LC/MS Rt-min(MH+) [method C]: 2.65(238).'H NMR (400 MHz, CHLOROFORM-D)8 ppm 4.04 (s, 3 H) 7.64 (t, J=7. 58 Hz,1 H) 7.76 (t, J=7. 09 Hz,1 H) 7.99 (d, J=8. 31 Hz, 1 H) 8.11 (d, J=8. 31 Hz,1 H) 8.85 (s,1 H). [3-Bromo-4- methoxy isoquinoline was previously prepared by a different procedure: Finkentey, Christel; Langhals,Elke ; Langhals, Heinz. Chemische Berichte (1983), 116 (6), 2394- 7. NMR of the product was identical to that reported].

Reference： [1]Patent: WO2003/99274,2003,A1 .Location in patent: Page 305-306

13
[ 36034-54-5 ]
[ 1400701-48-5 ]

Yield	Reaction Conditions	Operation in experiment
35%	With sulfuric acid; potassium nitrate; at 60℃; for 2.0h;	To a solution of <strong>[36034-54-5]4-methoxyisoquinoline</strong> (130 mg, 0.82 mmol) in 98% sulfuric acid (0.61 mL) was added potassium nitrate (91 mg, 0.90 mmol), and the mixture was heated to 60C and stirred for 2 hours. The reaction solution was cooled, and then thereto was added ice. The powders were filtered to dissolve in ethyl acetate. The solution was washed with aqueous sodium hydrogen carbonate solution and saturated brine, and then dried over anhydrous sodium sulfate, followed by concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 9: l-?2:8) to give 4- methoxy-3-nitroisoquinoline (58.3 mg, 35%) as a pale yellow powder.APCI-MS m/z:205[M+H]+.

Reference： [1]Patent: WO2012/124825,2012,A1 .Location in patent: Page/Page column 123

14
[ 36034-54-5 ]
[ 1400701-47-4 ]

Reference： [1]Patent: WO2012/124825,2012,A1

15
[ 36034-54-5 ]
[ 1421517-83-0 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 792 - 795

16
[ 67-56-1 ]
[ 1532-97-4 ]
[ 36034-54-5 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 3998 - 4001
[2]Organic Letters,2017,vol. 19,p. 2853 - 2856

17
[ 36034-54-5 ]
(4S,4'S,5S,5'S)-4,4',5,5'-tetraphenyl-2,2'-bi(1,3,2-dioxaborolane) [ No CAS ]
C₄₈H₄₂B₂N₂O₆ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 9767 - 9770

18
[ 36034-54-5 ]
[ 110-82-7 ]
1-cyclohexyl-4-methoxyisoquinoline [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 6179 - 6184

19
[ 36034-54-5 ]
4-methoxyisoquinoline-1-carbaldehyde [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2020

20
[ 36034-54-5 ]
1,3-dioxoisoindolin-2-yl 2,2-diethoxyacetate [ No CAS ]
C₁₅H₁₉NO₃ [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2020

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
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Response
Code	Phrase
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 36034-54-5 ] {[proInfo.proName]}

Quality Control of [ 36034-54-5 ]

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[ 36034-54-5 ] Synthesis Path-Upstream 1~3

[ 36034-54-5 ] Synthesis Path-Downstream 1~20

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Ethers

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Isoquinolines

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[ 36034-54-5 ]

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